Thomas E. Cheatham III

Publication Activity (10 Years)

Years Active: 1997-2020
Publications (10 Years): 4

Top Topics

Wavelet Analysis

Indexing Scheme

Simulation Data

Distributed Environment

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Cheminformatics

Publications

Sharon Broude Geva, Dana Brunson, Thomas E. Cheatham III, James Deaton, James Griffioen, Curtis W. Hillegas, Douglas M. Jennewein, Gail Krovitz, Tobin Magle, Patrick Schmitz, Karen Tomko, James C. Wilgenbusch
Fostering Collaboration Among Organizations in the Research Computing and Data Ecosystem. PEARC (2020)
Daniel R. Roe, Thomas E. Cheatham III
Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data. J. Comput. Chem. 39 (25) (2018)
Marie Zgarbová, Petr Jurecka, Filip Lankas, Thomas E. Cheatham III, Jirí Sponer, Michal Otyepka
Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for All 136 Distinct Tetranucleotide Sequences. J. Chem. Inf. Model. 57 (2) (2017)
Zahra Heidari, Daniel R. Roe, Rodrigo Galindo-Murillo, Jahan B. Ghasemi, Thomas E. Cheatham III
Using Wavelet Analysis To Assist in Identification of Significant Events in Molecular Dynamics Simulations. J. Chem. Inf. Model. 56 (7) (2016)
Thomas E. Cheatham III, Daniel R. Roe
The Impact of Heterogeneous Computing on Workflows for Biomolecular Simulation and Analysis. Comput. Sci. Eng. 17 (2) (2015)
Julien C. Thibault, Daniel R. Roe, Julio C. Facelli, Thomas E. Cheatham III
Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing. J. Cheminformatics 6 (1) (2014)
Julien C. Thibault, Thomas E. Cheatham III, Julio C. Facelli
iBIOMES Lite: Summarizing Biomolecular Simulation Data in Limited Settings. J. Chem. Inf. Model. 54 (6) (2014)
Niel M. Henriksen, Hamed S. Hayatshahi, Darrell R. Davis, Thomas E. Cheatham III
Structural and Energetic Analysis of 2-Aminobenzimidazole Inhibitors in Complex with the Hepatitis C Virus IRES RNA Using Molecular Dynamics Simulations. J. Chem. Inf. Model. 54 (6) (2014)
Julien C. Thibault, Julio C. Facelli, Thomas E. Cheatham III
iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment. J. Chem. Inf. Model. 53 (3) (2013)
Kiumars Shahrokh, Anita M. Orendt, Garold S. Yost, Thomas E. Cheatham III
Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle. J. Comput. Chem. 33 (2) (2012)
Niel M. Henriksen, Thomas E. Cheatham III
RNA structure refinement and force field evaluation using molecular dynamics simulations. TG (2011)
Thanh N. Truong, Manohar Nayak, Hung H. Huynh, Tom Cook, Priya Mahajan, Le-Thuy T. Tran, Jannu Bharath, Shrish Jain, Ha B. Pham, Chaiwoot Boonyasiriwat, Nhat Nguyen, Evan Andersen, Yong Kim, Suengkeol Choe, Jihoon Choi, Thomas E. Cheatham III, Julio C. Facelli
Computational Science and Engineering Online (CSE-Online): A Cyber-Infrastructure for Scientific Computing. J. Chem. Inf. Model. 46 (3) (2006)
David A. Case, Thomas E. Cheatham III, Tom Darden, Holger Gohlke, Ray Luo, Kenneth M. Merz Jr., Alexey Onufriev, Carlos Simmerling, Bing Wang, Robert J. Woods
The Amber biomolecular simulation programs. J. Comput. Chem. 26 (16) (2005)
Stephen C. Harvey, Robert K.-Z. Tan, Thomas E. Cheatham III
The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition. J. Comput. Chem. 19 (7) (1998)
Michael Crowley, Thomas A. Darden, Thomas E. Cheatham III, David W. Deerfield II
Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program. J. Supercomput. 11 (3) (1997)